[5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate

C20H18F3NO2 — CID 54230854

IUPAC[5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate
SMILESCc1cccc(C=Cc2cccc3c2CCN(OC(=O)C(F)(F)F)C3)c1
InChIInChI=1S/C20H18F3NO2/c1-14-4-2-5-15(12-14)8-9-16-6-3-7-17-13-24(11-10-18(16)17)26-19(25)20(21,22)23/h2-9,12H,10-11,13H2,1H3
InChIKeyQJDRJYYYSHHGJV-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.54
Rot. Bonds3

About [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate

[5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 54230854) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate
PubChem CID54230854
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name[5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate
SMILESCc1cccc(C=Cc2cccc3c2CCN(OC(=O)C(F)(F)F)C3)c1
InChIInChI=1S/C20H18F3NO2/c1-14-4-2-5-15(12-14)8-9-16-6-3-7-17-13-24(11-10-18(16)17)26-19(25)20(21,22)23/h2-9,12H,10-11,13H2,1H3
InChIKeyQJDRJYYYSHHGJV-UHFFFAOYSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate (CID 54230854) is [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate is Cc1cccc(C=Cc2cccc3c2CCN(OC(=O)C(F)(F)F)C3)c1.
What is the InChIKey of [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is QJDRJYYYSHHGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-14-4-2-5-15(12-14)8-9-16-6-3-7-17-13-24(11-10-18(16)17)26-19(25)20(21,22)23/h2-9,12H,10-11,13H2,1H3.
What are the key properties of [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate?
[5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 361.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-methylphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54230854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).